MMsINC Database Search


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MMsINC code: MMs00556747

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CCCCC)c1ccc(NC(=O)C(=O)NCc2cc(ccc2)C)cc1

InChI:

InChI=1/C21H26N2O3/c1-3-4-5-13-26-19-11-9-18(10-12-19)23-21(25)20(24)22-15-17-8-6-7-16(2)14-17/h6-12,14H,3-5,13,15H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5798 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.61116	SlogP: 4.08532	Reactive groups: 0

Topological Properties
Globularity: 0.0238228	Sterimol/B1: 3.64351	Sterimol/B2: 3.99494	Sterimol/B3: 4.4196
Sterimol/B4: 4.44068	Sterimol/L: 23.8859

Surface and Volume Properties
Accessible surface: 706.118	Positive charged surface: 469.87	Negative charged surface: 236.248	Volume: 364.625
Hydrophobic surface: 573.894	Hydrophilic surface: 132.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.